@MOLECULE 136462 49 54 1 SMALL USER_CHARGES @ATOM 1 F1 1.6292 1.6660 7.9065 F 1 noname -0.1578 2 C1 2.0642 2.1412 6.7762 C.2 1 noname 0.0652 3 C2 3.2782 2.8993 6.7110 C.2 1 noname 0.0404 4 C3 1.3543 1.9263 5.5727 C.2 1 noname 0.0262 5 C4 3.8915 3.3540 7.8868 C.2 1 noname 0.0921 6 C5 3.8222 3.4147 5.4916 C.2 1 noname 0.0010 7 C6 1.8709 2.4667 4.3410 C.2 1 noname -0.0041 8 N1 5.1077 3.9227 7.9649 N.2 1 noname -0.2705 9 N2 3.2529 3.5342 9.0508 N.2 1 noname -0.1846 10 C7 3.1030 3.1997 4.3025 C.2 1 noname -0.0277 11 C8 1.1663 2.2619 3.1195 C.2 1 noname 0.0614 12 N3 5.1983 4.4991 9.1110 N.3 1 noname -0.0026 13 C9 4.0704 4.2783 9.8027 C.2 1 noname -0.0102 14 C10 1.5472 2.6413 1.8300 C.2 1 noname 0.0214 15 C11 -0.0622 1.6271 2.8964 C.2 1 noname 0.0444 16 N4 2.6650 3.2389 1.3576 N.2 1 noname -0.1911 17 N5 0.5777 2.2898 0.9625 N.3 1 noname -0.0577 18 N6 -0.3628 1.6823 1.5845 N.2 1 noname -0.2971 19 C12 2.8158 3.4911 0.0102 C.2 1 noname 0.0801 20 C13 0.6169 2.5402 -0.3831 C.2 1 noname -0.0350 21 N7 3.9803 4.1212 -0.3646 N.3 1 noname -0.0696 22 C14 1.7757 3.1616 -0.9069 C.2 1 noname 0.0215 23 C15 4.6768 5.0574 0.4212 C.2 1 noname 0.1410 24 C16 4.7871 3.8209 -1.4825 C.3 1 noname 0.0529 25 O1 4.2742 6.1120 0.9581 O.2 1 noname -0.2291 26 O2 5.9708 4.4626 0.4312 O.3 1 noname -0.1825 27 C17 6.1874 3.9551 -0.8863 C.3 1 noname 0.0852 28 C18 4.5862 4.8901 -2.5583 C.3 1 noname -0.0340 29 C19 6.9922 4.9718 -1.6985 C.3 1 noname -0.0244 30 C20 4.7438 6.2779 -1.9339 C.3 1 noname -0.0516 31 C21 6.2667 6.4114 -1.7423 C.3 1 noname -0.0507 32 H1 0.4263 1.3548 5.5940 H 1 noname 0.0660 33 H2 4.7656 3.9602 5.4690 H 1 noname 0.0631 34 H3 3.4947 3.5951 3.3654 H 1 noname 0.0629 35 H4 6.0051 5.0270 9.4118 H 1 noname 0.1766 36 H5 3.8545 4.6424 10.8072 H 1 noname 0.1028 37 H6 -0.6989 1.1535 3.6437 H 1 noname 0.0864 38 H7 -0.2320 2.2589 -1.0063 H 1 noname 0.0815 39 H8 1.8633 3.3773 -1.9717 H 1 noname 0.0670 40 H9 4.5324 2.8453 -1.8965 H 1 noname 0.0505 41 H10 6.7364 3.0155 -0.8250 H 1 noname 0.0627 42 H11 5.3998 4.7729 -3.2742 H 1 noname 0.0284 43 H12 3.5514 4.8106 -2.8915 H 1 noname 0.0284 44 H13 7.9284 5.0983 -1.1549 H 1 noname 0.0294 45 H14 7.0016 4.5838 -2.7171 H 1 noname 0.0294 46 H15 4.4281 7.0160 -2.6712 H 1 noname 0.0267 47 H16 4.2778 6.2580 -0.9487 H 1 noname 0.0267 48 H17 6.3971 6.8662 -0.7604 H 1 noname 0.0267 49 H18 6.6275 6.9253 -2.6333 H 1 noname 0.0267 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 8 12 1 13 9 13 2 14 11 14 2 15 11 15 1 16 12 13 1 17 14 16 1 18 14 17 1 19 15 18 2 20 16 19 2 21 17 20 1 22 17 18 1 23 19 21 1 24 19 22 1 25 20 22 2 26 21 23 1 27 24 21 1 28 23 25 2 29 23 26 1 30 27 24 1 31 24 28 1 32 27 26 1 33 27 29 1 34 28 30 1 35 29 31 1 36 30 31 1 37 4 32 1 38 6 33 1 39 10 34 1 40 12 35 1 41 13 36 1 42 15 37 1 43 20 38 1 44 22 39 1 45 24 40 1 46 27 41 1 47 28 42 1 48 28 43 1 49 29 44 1 50 29 45 1 51 30 46 1 52 30 47 1 53 31 48 1 54 31 49 1 @SUBSTRUCTURE 1 noname 1